(3aR,6aS)-3-(3-chloro-4-fluoro-2-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene;4-oxo-1H-1,6-naphthyridine-5-carboxamide

C24H23ClF3N3O2 — CID 178085724

IUPAC(3aR,6aS)-3-(3-chloro-4-fluoro-2-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene;4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESCc1c(C2CC[C@H]3[C@@H]2CCC3(F)F)ccc(F)c1Cl.NC(=O)c1nccc2[nH]ccc(=O)c12
InChIInChI=1S/C15H16ClF3.C9H7N3O2/c1-8-9(3-5-13(17)14(8)16)10-2-4-12-11(10)6-7-15(12,18)19;10-9(14)8-7-5(1-3-12-8)11-4-2-6(7)13/h3,5,10-12H,2,4,6-7H2,1H3;1-4H,(H2,10,14)(H,11,13)/t10?,11-,12+;/m1./s1
InChIKeyNBSAVXOTOSXVRB-TZUZVIBKSA-N
MW477.91 g/mol
LogP5.35
Rot. Bonds2

About (3aR,6aS)-3-(3-chloro-4-fluoro-2-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene;4-oxo-1H-1,6-naphthyridine-5-carboxamide

(3aR,6aS)-3-(3-chloro-4-fluoro-2-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene;4-oxo-1H-1,6-naphthyridine-5-carboxamide (PubChem CID 178085724) has the molecular formula C24H23ClF3N3O2 and a molecular weight of 477.91 g/mol. Its IUPAC name is (3aR,6aS)-3-(3-chloro-4-fluoro-2-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene;4-oxo-1H-1,6-naphthyridine-5-carboxamide.

Molecular Properties

Compound Name(3aR,6aS)-3-(3-chloro-4-fluoro-2-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene;4-oxo-1H-1,6-naphthyridine-5-carboxamide
PubChem CID178085724
Molecular FormulaC24H23ClF3N3O2
Molecular Weight477.91 g/mol
Exact Mass477.14
IUPAC Name(3aR,6aS)-3-(3-chloro-4-fluoro-2-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene;4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESCc1c(C2CC[C@H]3[C@@H]2CCC3(F)F)ccc(F)c1Cl.NC(=O)c1nccc2[nH]ccc(=O)c12
InChIInChI=1S/C15H16ClF3.C9H7N3O2/c1-8-9(3-5-13(17)14(8)16)10-2-4-12-11(10)6-7-15(12,18)19;10-9(14)8-7-5(1-3-12-8)11-4-2-6(7)13/h3,5,10-12H,2,4,6-7H2,1H3;1-4H,(H2,10,14)(H,11,13)/t10?,11-,12+;/m1./s1
InChIKeyNBSAVXOTOSXVRB-TZUZVIBKSA-N
XLogP5.35
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.91
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aR,6aS)-3-(3-chloro-4-fluoro-2-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene;4-oxo-1H-1,6-naphthyridine-5-carboxamide with MolForge

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Related Compounds

3-(4,4-difluoro-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl)-2-methoxy-6-methylpyridine;4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178085628
3-(3,4-difluoro-2-methoxyphenyl)-7,7-difluorobicyclo[4.1.0]heptane;4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 177193345
2-cyclopropyl-1-(4,4-difluorocyclohexyl)-4-fluorobenzene;4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 177193213
(3aR,6aS)-3-(2-chloro-4-fluoro-3-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene
CID 178085552
2-[(1R,2R,4R)-2-(3,4-difluoro-2-methylphenyl)-4-fluoro-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 177193328
(2R)-2-(2-chloro-3,4-difluorophenyl)-6-fluoro-1,2,3,4-tetrahydronaphthalene;4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 177192178
5-(4,4-difluorocyclohexyl)-2-methyl-3-oxabicyclo[3.1.1]hept-1-ene;4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021068
2-[(2R,3R,3aS,6aR)-3-(3,4-difluoro-2,5-dimethylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalen-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178085545
2-chloro-4-fluoro-1-(3-methylcyclohexyl)benzene;4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 177192635
4-[(3S)-3-(difluoromethyl)cyclohexyl]-1,1-difluorocyclohexane;4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178021555
4-fluoro-2-methoxy-1-(3-methylcyclohexyl)benzene;4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 177193205
2-[(1S,2S,4R)-2-(3-chloro-4-fluoro-2-methoxyphenyl)-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178085538

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-(3-chloro-4-fluoro-2-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene;4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The IUPAC name of (3aR,6aS)-3-(3-chloro-4-fluoro-2-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene;4-oxo-1H-1,6-naphthyridine-5-carboxamide (CID 178085724) is (3aR,6aS)-3-(3-chloro-4-fluoro-2-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene;4-oxo-1H-1,6-naphthyridine-5-carboxamide.
What is the SMILES notation for (3aR,6aS)-3-(3-chloro-4-fluoro-2-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene;4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The canonical SMILES for (3aR,6aS)-3-(3-chloro-4-fluoro-2-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene;4-oxo-1H-1,6-naphthyridine-5-carboxamide is Cc1c(C2CC[C@H]3[C@@H]2CCC3(F)F)ccc(F)c1Cl.NC(=O)c1nccc2[nH]ccc(=O)c12.
What is the InChIKey of (3aR,6aS)-3-(3-chloro-4-fluoro-2-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene;4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The InChIKey is NBSAVXOTOSXVRB-TZUZVIBKSA-N. The full InChI is InChI=1S/C15H16ClF3.C9H7N3O2/c1-8-9(3-5-13(17)14(8)16)10-2-4-12-11(10)6-7-15(12,18)19;10-9(14)8-7-5(1-3-12-8)11-4-2-6(7)13/h3,5,10-12H,2,4,6-7H2,1H3;1-4H,(H2,10,14)(H,11,13)/t10?,11-,12+;/m1./s1.
What are the key properties of (3aR,6aS)-3-(3-chloro-4-fluoro-2-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene;4-oxo-1H-1,6-naphthyridine-5-carboxamide?
(3aR,6aS)-3-(3-chloro-4-fluoro-2-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene;4-oxo-1H-1,6-naphthyridine-5-carboxamide has a molecular weight of 477.91 g/mol, XLogP of 5.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3-(3-chloro-4-fluoro-2-methylphenyl)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalene;4-oxo-1H-1,6-naphthyridine-5-carboxamide is sourced from PubChem (CID 178085724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).